4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C29H33F3N2O6 — CID 159996318

About 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 159996318) has the molecular formula C29H33F3N2O6 and a molecular weight of 562.59 g/mol. Its IUPAC name is 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• PubChem CID: 159996318
• Molecular Formula: C29H33F3N2O6
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.23
• IUPAC Name: 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(N)CO)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C29H33F3N2O6/c1-18-4-6-19(7-5-18)22-15-21(27(2,33)17-36)16-26(34-22)28(38,29(30,31)32)11-10-23(37)20-8-9-24(40-13-12-35)25(14-20)39-3/h4-9,14-16,35-36,38H,10-13,17,33H2,1-3H3
• InChIKey: OFLTZSAJUXWWDH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 135.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 159996318) is 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc(C(C)(N)CO)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO.

What is the InChIKey of 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The InChIKey is OFLTZSAJUXWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O6/c1-18-4-6-19(7-5-18)22-15-21(27(2,33)17-36)16-26(34-22)28(38,29(30,31)32)11-10-23(37)20-8-9-24(40-13-12-35)25(14-20)39-3/h4-9,14-16,35-36,38H,10-13,17,33H2,1-3H3.

What are the key properties of 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 562.59 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-1-hydroxypropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 159996318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).